N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide

C21H21ClF3N3O4S — CID 24980498

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H21ClF3N3O4S/c1-28(10-18(29)27-14-5-8-17(22)16(9-14)21(23,24)25)20(31)12-33-11-19(30)26-13-3-6-15(32-2)7-4-13/h3-9H,10-12H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyWYKZUSPIYUWVFO-UHFFFAOYSA-N
MW503.93 g/mol
LogP4.14
Rot. Bonds9

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide (PubChem CID 24980498) has the molecular formula C21H21ClF3N3O4S and a molecular weight of 503.93 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide
PubChem CID24980498
Molecular FormulaC21H21ClF3N3O4S
Molecular Weight503.93 g/mol
Exact Mass503.09
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H21ClF3N3O4S/c1-28(10-18(29)27-14-5-8-17(22)16(9-14)21(23,24)25)20(31)12-33-11-19(30)26-13-3-6-15(32-2)7-4-13/h3-9H,10-12H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyWYKZUSPIYUWVFO-UHFFFAOYSA-N
XLogP4.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.93
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide (CID 24980498) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide is COc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide?
The InChIKey is WYKZUSPIYUWVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O4S/c1-28(10-18(29)27-14-5-8-17(22)16(9-14)21(23,24)25)20(31)12-33-11-19(30)26-13-3-6-15(32-2)7-4-13/h3-9H,10-12H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide has a molecular weight of 503.93 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide is sourced from PubChem (CID 24980498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).